1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione

C12H14N2O4 — CID 512166

IUPAC1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione
SMILESC#Cc1cn(C[C@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O4/c1-2-8-4-14(11(18)13-10(8)17)6-12(7-16)3-9(12)5-15/h1,4,9,15-16H,3,5-7H2,(H,13,17,18)/t9-,12-/m0/s1
InChIKeyDTSHCWVQXCXVIX-CABZTGNLSA-N
MW250.25 g/mol
LogP-1.49
Rot. Bonds4

About 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione

1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione (PubChem CID 512166) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione
PubChem CID512166
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione
SMILESC#Cc1cn(C[C@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O
InChIInChI=1S/C12H14N2O4/c1-2-8-4-14(11(18)13-10(8)17)6-12(7-16)3-9(12)5-15/h1,4,9,15-16H,3,5-7H2,(H,13,17,18)/t9-,12-/m0/s1
InChIKeyDTSHCWVQXCXVIX-CABZTGNLSA-N
XLogP-1.49
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione?
The IUPAC name of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione (CID 512166) is 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione is C#Cc1cn(C[C@]2(CO)C[C@H]2CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione?
The InChIKey is DTSHCWVQXCXVIX-CABZTGNLSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-2-8-4-14(11(18)13-10(8)17)6-12(7-16)3-9(12)5-15/h1,4,9,15-16H,3,5-7H2,(H,13,17,18)/t9-,12-/m0/s1.
What are the key properties of 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione?
1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione has a molecular weight of 250.25 g/mol, XLogP of -1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclopropyl]methyl]-5-ethynylpyrimidine-2,4-dione is sourced from PubChem (CID 512166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).